N-methyl-2-[3-(methylsulfanyl)phenyl]-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]acetamide

• ChemBase编号: 638089
• 分子式: C19H19N3O2S
• 平均质量: 353.43806
• 单一同位素质量: 353.11979786
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CN(C(=O)Cc1cc(SC)ccc1)C
• Canonical SMILES: CSc1cccc(c1)CC(=O)N(Cc1nc2ccccc2c(=O)[nH]1)C
• InChI: InChI=1S/C19H19N3O2S/c1-22(18(23)11-13-6-5-7-14(10-13)25-2)12-17-20-16-9-4-3-8-15(16)19(24)21-17/h3-10H,11-12H2,1-2H3,(H,20,21,24)
• InChIKey: MAGGIJTZHPIFLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[3-(methylsulfanyl)phenyl]-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]acetamide
• IUPAC传统名: N-methyl-2-[3-(methylsulfanyl)phenyl]-N-[(4-oxo-3H-quinazolin-2-yl)methyl]acetamide
• 别名: N-methyl-2-[3-(methylthio)phenyl]-N-[(4-oxo-3,4-dihydro-2-quinazolinyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 9.648897
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3539557
• LogD (pH = 7.4): 2.3522751
• Log P: 2.3543904
• 摩尔折射率: 102.5709 cm^3
• 极化性: 38.02985 Å^3
• 极化表面积: 61.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.18
• LOG S: -3.64
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 5